WebMO Job Summary

556632: C8H10N(+1) phenylacetaldehyde iminium in water, Natural Bond Orbitals 6.0/NRT - Gaussian

Calculated Quantities

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Overview

Quantity Value
Route #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) SCRF=(PCM,Solvent=Water) Geom=Connectivity
Stoichiometry C8H10N(1+)
Symmetry C1
Basis 6-31G(d)
RB3LYP Energy -365.462198788 Hartree
Dipole Moment 10.3622 Debye
Server batch (569695)
CPU time 323.2 sec

Rotational Constants

Constant Frequency (GHz) Frequency (cm-1)
a 3.4214456 0.11412714058
b 1.0813773 0.03607086406
c 1.0093888 0.03366958618

Molecular Orbitals

Orbital Symmetry Occupancy Spin Energy Actions
1 - 2 - -14.46191 Ha
2 - 2 - -10.33556 Ha
3 - 2 - -10.24171 Ha
4 - 2 - -10.21994 Ha
5 - 2 - -10.20574 Ha
6 - 2 - -10.20563 Ha
7 - 2 - -10.20207 Ha
8 - 2 - -10.20171 Ha
9 - 2 - -10.2013 Ha
10 - 2 - -1.03021 Ha
11 - 2 - -0.87405 Ha
12 - 2 - -0.81966 Ha
13 - 2 - -0.75729 Ha
14 - 2 - -0.75114 Ha
15 - 2 - -0.68488 Ha
16 - 2 - -0.62719 Ha
17 - 2 - -0.61896 Ha
18 - 2 - -0.60704 Ha
19 - 2 - -0.55098 Ha
20 - 2 - -0.515 Ha
21 - 2 - -0.4933 Ha
22 - 2 - -0.46908 Ha
23 - 2 - -0.45999 Ha
24 - 2 - -0.44634 Ha
25 - 2 - -0.43071 Ha
26 - 2 - -0.42484 Ha
27 - 2 - -0.39975 Ha
28 - 2 - -0.37546 Ha
29 - 2 - -0.3578 Ha
30 - 2 - -0.35327 Ha
31 - 2 - -0.26488 Ha
32 - 2 - -0.26424 Ha
33 - 0 - -0.0928 Ha
34 - 0 - -0.02252 Ha
35 - 0 - -0.01477 Ha
36 - 0 - 0.05303 Ha
37 - 0 - 0.07625 Ha
38 - 0 - 0.08869 Ha
39 - 0 - 0.11397 Ha
40 - 0 - 0.12129 Ha
41 - 0 - 0.13534 Ha
42 - 0 - 0.15548 Ha
43 - 0 - 0.15661 Ha
44 - 0 - 0.15903 Ha
45 - 0 - 0.18308 Ha
46 - 0 - 0.18666 Ha
47 - 0 - 0.19892 Ha
48 - 0 - 0.24415 Ha
49 - 0 - 0.2894 Ha
50 - 0 - 0.29682 Ha
51 - 0 - 0.31046 Ha
52 - 0 - 0.32932 Ha
53 - 0 - 0.36568 Ha
54 - 0 - 0.43459 Ha
55 - 0 - 0.47648 Ha
56 - 0 - 0.48684 Ha
57 - 0 - 0.50678 Ha
58 - 0 - 0.52254 Ha
59 - 0 - 0.52785 Ha
60 - 0 - 0.53535 Ha
61 - 0 - 0.55011 Ha
62 - 0 - 0.55193 Ha
63 - 0 - 0.5833 Ha
64 - 0 - 0.58764 Ha
65 - 0 - 0.59859 Ha
66 - 0 - 0.60159 Ha
67 - 0 - 0.60977 Ha
68 - 0 - 0.61472 Ha
69 - 0 - 0.62513 Ha
70 - 0 - 0.64548 Ha
71 - 0 - 0.65098 Ha
72 - 0 - 0.68663 Ha
73 - 0 - 0.68891 Ha
74 - 0 - 0.73761 Ha
75 - 0 - 0.79343 Ha
76 - 0 - 0.79635 Ha
77 - 0 - 0.81102 Ha
78 - 0 - 0.82898 Ha
79 - 0 - 0.83423 Ha
80 - 0 - 0.83668 Ha
81 - 0 - 0.84221 Ha
82 - 0 - 0.85901 Ha
83 - 0 - 0.8664 Ha
84 - 0 - 0.89128 Ha
85 - 0 - 0.90038 Ha
86 - 0 - 0.91358 Ha
87 - 0 - 0.94444 Ha
88 - 0 - 0.94585 Ha
89 - 0 - 0.98914 Ha
90 - 0 - 0.99645 Ha
91 - 0 - 1.10245 Ha
92 - 0 - 1.10934 Ha
93 - 0 - 1.14827 Ha
94 - 0 - 1.15239 Ha
95 - 0 - 1.19756 Ha
96 - 0 - 1.24254 Ha
97 - 0 - 1.25541 Ha
98 - 0 - 1.31624 Ha
99 - 0 - 1.39154 Ha
100 - 0 - 1.41606 Ha
101 - 0 - 1.41754 Ha
102 - 0 - 1.41974 Ha
103 - 0 - 1.45673 Ha
104 - 0 - 1.46504 Ha
105 - 0 - 1.4858 Ha
106 - 0 - 1.4982 Ha
107 - 0 - 1.51125 Ha
108 - 0 - 1.52222 Ha
109 - 0 - 1.71482 Ha
110 - 0 - 1.76782 Ha
111 - 0 - 1.77784 Ha
112 - 0 - 1.78821 Ha
113 - 0 - 1.82295 Ha
114 - 0 - 1.87767 Ha
115 - 0 - 1.89475 Ha
116 - 0 - 1.90239 Ha
117 - 0 - 1.9581 Ha
118 - 0 - 1.97924 Ha
119 - 0 - 1.9977 Ha
120 - 0 - 2.03724 Ha
121 - 0 - 2.09237 Ha
122 - 0 - 2.1244 Ha
123 - 0 - 2.12586 Ha
124 - 0 - 2.13782 Ha
125 - 0 - 2.16249 Ha
126 - 0 - 2.16391 Ha
127 - 0 - 2.2405 Ha
128 - 0 - 2.25613 Ha
129 - 0 - 2.29245 Ha
130 - 0 - 2.31598 Ha
131 - 0 - 2.341 Ha
132 - 0 - 2.38727 Ha
133 - 0 - 2.41504 Ha
134 - 0 - 2.48246 Ha
135 - 0 - 2.55912 Ha
136 - 0 - 2.56304 Ha
137 - 0 - 2.64157 Ha
138 - 0 - 2.67459 Ha
139 - 0 - 2.70458 Ha
140 - 0 - 2.72288 Ha
141 - 0 - 2.72515 Ha
142 - 0 - 2.75709 Ha
143 - 0 - 2.84794 Ha
144 - 0 - 2.8865 Ha
145 - 0 - 3.03199 Ha
146 - 0 - 3.39272 Ha
147 - 0 - 3.73473 Ha
148 - 0 - 4.05116 Ha
149 - 0 - 4.08394 Ha
150 - 0 - 4.10148 Ha
151 - 0 - 4.16404 Ha
152 - 0 - 4.31437 Ha
153 - 0 - 4.32485 Ha
154 - 0 - 4.42054 Ha
155 - 0 - 4.68656 Ha
Electron density
Electrostatic potential
Electrophilic (HOMO) frontier density
Nucleophilic (LUMO) frontier density
Radical frontier density

Natural Population Analysis

Atom Symbol Charge
1 C -0.55676  
2 C -0.09613  
3 C -0.22425  
4 C -0.23000  
5 C -0.22833  
6 C -0.22994  
7 C -0.22670  
8 H 0.25372  
9 H 0.25339  
10 H 0.25221  
11 H 0.25334  
12 H 0.25336  
13 C 0.30490  
14 N -0.63854  
15 H 0.47985  
16 H 0.46700  
17 H 0.28164  
18 H 0.31578  
19 H 0.31544  

Natural Atomic Orbitals

Orbital Description Occupancy Spin Energy Actions
1 C1 Cor(1s) 1.999993702 - -10.241664547 Hartree
2 C1 Val(2s) 1.051902052 - -0.213012520 Hartree
3 C1 Ryd(3s) 0.000664903 - 1.415887845 Hartree
4 C1 Ryd(4s) 0.000030954 - 4.283749409 Hartree
5 C1 Val(2p) 1.054713765 - -0.092994158 Hartree
6 C1 Ryd(3p) 0.002299775 - 0.605486251 Hartree
7 C1 Val(2p) 1.279682883 - -0.149323717 Hartree
8 C1 Ryd(3p) 0.004695662 - 0.827550008 Hartree
9 C1 Val(2p) 1.156835598 - -0.126071175 Hartree
10 C1 Ryd(3p) 0.001928167 - 0.611539467 Hartree
11 C1 Ryd(3d) 0.000612287 - 1.956864881 Hartree
12 C1 Ryd(3d) 0.001065344 - 2.186614565 Hartree
13 C1 Ryd(3d) 0.001058736 - 2.114292739 Hartree
14 C1 Ryd(3d) 0.001010213 - 2.207099076 Hartree
15 C1 Ryd(3d) 0.000266972 - 1.919875263 Hartree
16 C2 Cor(1s) 1.999995785 - -10.219900966 Hartree
17 C2 Val(2s) 0.888238298 - -0.089189013 Hartree
18 C2 Ryd(3s) 0.001169408 - 1.080275575 Hartree
19 C2 Ryd(4s) 0.000064285 - 4.335999540 Hartree
20 C2 Val(2p) 1.042256391 - -0.044949519 Hartree
21 C2 Ryd(3p) 0.004868032 - 1.136241740 Hartree
22 C2 Val(2p) 1.099834427 - -0.029216166 Hartree
23 C2 Ryd(3p) 0.004225456 - 0.930369437 Hartree
24 C2 Val(2p) 1.049531746 - -0.113663761 Hartree
25 C2 Ryd(3p) 0.002863646 - 0.775348561 Hartree
26 C2 Ryd(3d) 0.000743574 - 2.383325918 Hartree
27 C2 Ryd(3d) 0.000380846 - 2.056295859 Hartree
28 C2 Ryd(3d) 0.000681676 - 1.985121864 Hartree
29 C2 Ryd(3d) 0.000787336 - 2.357715905 Hartree
30 C2 Ryd(3d) 0.000488977 - 2.168798925 Hartree
31 C3 Cor(1s) 1.999996285 - -10.205584334 Hartree
32 C3 Val(2s) 0.962198896 - -0.098844222 Hartree
33 C3 Ryd(3s) 0.000538716 - 1.241126210 Hartree
34 C3 Ryd(4s) 0.000057107 - 4.034355935 Hartree
35 C3 Val(2p) 1.086195374 - -0.032256589 Hartree
36 C3 Ryd(3p) 0.003511160 - 0.812361918 Hartree
37 C3 Val(2p) 1.165142345 - -0.043799625 Hartree
38 C3 Ryd(3p) 0.004694403 - 1.014087217 Hartree
39 C3 Val(2p) 0.997574169 - -0.104259717 Hartree
40 C3 Ryd(3p) 0.000880071 - 0.639329591 Hartree
41 C3 Ryd(3d) 0.000962457 - 2.281014583 Hartree
42 C3 Ryd(3d) 0.000557867 - 2.068757101 Hartree
43 C3 Ryd(3d) 0.000438144 - 1.899530017 Hartree
44 C3 Ryd(3d) 0.000815869 - 2.325479177 Hartree
45 C3 Ryd(3d) 0.000682543 - 2.129173317 Hartree
46 C4 Cor(1s) 1.999996329 - -10.201662927 Hartree
47 C4 Val(2s) 0.971335463 - -0.103293198 Hartree
48 C4 Ryd(3s) 0.000521593 - 1.274856584 Hartree
49 C4 Ryd(4s) 0.000048593 - 3.976964074 Hartree
50 C4 Val(2p) 1.079231413 - -0.024790092 Hartree
51 C4 Ryd(3p) 0.004025909 - 0.780763325 Hartree
52 C4 Val(2p) 1.166525876 - -0.038441018 Hartree
53 C4 Ryd(3p) 0.005126483 - 1.006124920 Hartree
54 C4 Val(2p) 0.998682612 - -0.100626798 Hartree
55 C4 Ryd(3p) 0.001050449 - 0.640390905 Hartree
56 C4 Ryd(3d) 0.000914809 - 2.295760593 Hartree
57 C4 Ryd(3d) 0.000556158 - 2.064331285 Hartree
58 C4 Ryd(3d) 0.000487533 - 1.886282644 Hartree
59 C4 Ryd(3d) 0.000848734 - 2.314893649 Hartree
60 C4 Ryd(3d) 0.000646625 - 2.126687800 Hartree
61 C5 Cor(1s) 1.999996344 - -10.201637562 Hartree
62 C5 Val(2s) 0.974679039 - -0.104747429 Hartree
63 C5 Ryd(3s) 0.000456676 - 1.266198487 Hartree
64 C5 Ryd(4s) 0.000049387 - 3.982530622 Hartree
65 C5 Val(2p) 1.180200718 - -0.056857635 Hartree
66 C5 Ryd(3p) 0.004600083 - 1.060974910 Hartree
67 C5 Val(2p) 1.056179684 - -0.002515380 Hartree
68 C5 Ryd(3p) 0.004026877 - 0.692951829 Hartree
69 C5 Val(2p) 1.003549594 - -0.103592842 Hartree
70 C5 Ryd(3p) 0.001093635 - 0.670243395 Hartree
71 C5 Ryd(3d) 0.000784894 - 2.324475027 Hartree
72 C5 Ryd(3d) 0.000612226 - 1.939784424 Hartree
73 C5 Ryd(3d) 0.000546871 - 1.987835128 Hartree
74 C5 Ryd(3d) 0.000957631 - 2.305986564 Hartree
75 C5 Ryd(3d) 0.000593415 - 2.114592990 Hartree
76 C6 Cor(1s) 1.999996328 - -10.201738502 Hartree
77 C6 Val(2s) 0.971299562 - -0.103352342 Hartree
78 C6 Ryd(3s) 0.000525716 - 1.272742391 Hartree
79 C6 Ryd(4s) 0.000048607 - 3.979033663 Hartree
80 C6 Val(2p) 1.075825549 - -0.023874989 Hartree
81 C6 Ryd(3p) 0.004007462 - 0.771319291 Hartree
82 C6 Val(2p) 1.174117578 - -0.040959713 Hartree
83 C6 Ryd(3p) 0.005186662 - 1.027150409 Hartree
84 C6 Val(2p) 0.994440713 - -0.099236850 Hartree
85 C6 Ryd(3p) 0.001037336 - 0.628255838 Hartree
86 C6 Ryd(3d) 0.000915233 - 2.291477240 Hartree
87 C6 Ryd(3d) 0.000543636 - 2.073579233 Hartree
88 C6 Ryd(3d) 0.000453741 - 1.885666749 Hartree
89 C6 Ryd(3d) 0.000866221 - 2.307729195 Hartree
90 C6 Ryd(3d) 0.000674085 - 2.129078685 Hartree
91 C7 Cor(1s) 1.999996248 - -10.205697418 Hartree
92 C7 Val(2s) 0.962360017 - -0.099206990 Hartree
93 C7 Ryd(3s) 0.000550149 - 1.230594632 Hartree
94 C7 Ryd(4s) 0.000058045 - 4.049322793 Hartree
95 C7 Val(2p) 1.090127749 - -0.034022636 Hartree
96 C7 Ryd(3p) 0.003537715 - 0.821243118 Hartree
97 C7 Val(2p) 1.156991864 - -0.041421703 Hartree
98 C7 Ryd(3p) 0.004596352 - 0.991968671 Hartree
99 C7 Val(2p) 1.004089321 - -0.106257657 Hartree
100 C7 Ryd(3p) 0.000929190 - 0.654202939 Hartree
101 C7 Ryd(3d) 0.000954623 - 2.285973930 Hartree
102 C7 Ryd(3d) 0.000574085 - 2.059837014 Hartree
103 C7 Ryd(3d) 0.000476233 - 1.900013056 Hartree
104 C7 Ryd(3d) 0.000800438 - 2.331628983 Hartree
105 C7 Ryd(3d) 0.000653793 - 2.125749534 Hartree
106 H8 Val(1s) 0.745419101 - 0.107170561 Hartree
107 H8 Ryd(2s) 0.000863493 - 0.578914866 Hartree
108 H9 Val(1s) 0.745868018 - 0.113537771 Hartree
109 H9 Ryd(2s) 0.000743880 - 0.574470348 Hartree
110 H10 Val(1s) 0.747068612 - 0.113644812 Hartree
111 H10 Ryd(2s) 0.000725468 - 0.574850750 Hartree
112 H11 Val(1s) 0.745920868 - 0.113530910 Hartree
113 H11 Ryd(2s) 0.000744059 - 0.574519796 Hartree
114 H12 Val(1s) 0.745774548 - 0.107180252 Hartree
115 H12 Ryd(2s) 0.000862182 - 0.579913410 Hartree
116 C13 Cor(1s) 1.999996525 - -10.335538456 Hartree
117 C13 Val(2s) 0.981736420 - -0.213120754 Hartree
118 C13 Ryd(3s) 0.003459847 - 0.902099459 Hartree
119 C13 Ryd(4s) 0.000114727 - 3.977982150 Hartree
120 C13 Val(2p) 1.178217189 - -0.125652219 Hartree
121 C13 Ryd(3p) 0.005674354 - 0.856020312 Hartree
122 C13 Val(2p) 0.632066978 - -0.178858985 Hartree
123 C13 Ryd(3p) 0.000546542 - 0.528947018 Hartree
124 C13 Val(2p) 0.882171474 - -0.036919663 Hartree
125 C13 Ryd(3p) 0.005529461 - 0.534995953 Hartree
126 C13 Ryd(3d) 0.000182763 - 1.742171020 Hartree
127 C13 Ryd(3d) 0.001024682 - 2.249691017 Hartree
128 C13 Ryd(3d) 0.001854797 - 1.950129506 Hartree
129 C13 Ryd(3d) 0.001140673 - 2.049459435 Hartree
130 C13 Ryd(3d) 0.001378933 - 2.339136660 Hartree
131 N14 Cor(1s) 1.999999723 - -14.461864197 Hartree
132 N14 Val(2s) 1.337011573 - -0.538261844 Hartree
133 N14 Ryd(3s) 0.000387945 - 1.482445485 Hartree
134 N14 Ryd(4s) 0.000013116 - 3.457861425 Hartree
135 N14 Val(2p) 1.472029087 - -0.319077716 Hartree
136 N14 Ryd(3p) 0.003094265 - 1.188662502 Hartree
137 N14 Val(2p) 1.442024698 - -0.323804770 Hartree
138 N14 Ryd(3p) 0.000369147 - 0.662418549 Hartree
139 N14 Val(2p) 1.376098251 - -0.294874578 Hartree
140 N14 Ryd(3p) 0.001850401 - 0.789720316 Hartree
141 N14 Ryd(3d) 0.000050301 - 1.575161345 Hartree
142 N14 Ryd(3d) 0.001254482 - 2.224786504 Hartree
143 N14 Ryd(3d) 0.001073839 - 1.791601004 Hartree
144 N14 Ryd(3d) 0.001587874 - 1.982173927 Hartree
145 N14 Ryd(3d) 0.001690819 - 2.314897198 Hartree
146 H15 Val(1s) 0.519148261 - 0.129207812 Hartree
147 H15 Ryd(2s) 0.000999407 - 0.537076944 Hartree
148 H16 Val(1s) 0.531214121 - 0.113340372 Hartree
149 H16 Ryd(2s) 0.001788214 - 0.627773082 Hartree
150 H17 Val(1s) 0.717602281 - 0.067179237 Hartree
151 H17 Ryd(2s) 0.000753793 - 0.546204893 Hartree
152 H18 Val(1s) 0.683297442 - 0.083713357 Hartree
153 H18 Ryd(2s) 0.000922865 - 0.647176582 Hartree
154 H19 Val(1s) 0.683647921 - 0.083595705 Hartree
155 H19 Ryd(2s) 0.000908368 - 0.648689285 Hartree

Natural Hybrid Orbitals

Orbital Description Occupancy Spin Energy Actions
1 CR(1)C1 s(100.00%) 1.999993702 - -10.241664547 Hartree
2 CR(1)C2 s(100.00%) 1.999995785 - -10.219900966 Hartree
3 CR(1)C3 s(100.00%) 1.999996285 - -10.205584334 Hartree
4 CR(1)C4 s(100.00%) 1.999996329 - -10.201662927 Hartree
5 CR(1)C5 s(100.00%) 1.999996344 - -10.201637562 Hartree
6 CR(1)C6 s(100.00%) 1.999996328 - -10.201738502 Hartree
7 CR(1)C7 s(100.00%) 1.999996248 - -10.205697418 Hartree
8 CR(1)C13 s(100.00%) 1.999996525 - -10.335538456 Hartree
9 CR(1)N14 s(100.00%) 1.999999723 - -14.461864197 Hartree
10 BD(1)C1(C2) 1s(29.87%)p2.35(70.08%)d0.00(0.05%) 1.018013192 - -0.098294973 Hartree
11 BD(1)C2(C1) 2s(30.52%)p2.27(69.43%)d0.00(0.05%) 0.982164807 - -0.080205724 Hartree
12 BD(1)C1(C13) 1s(25.07%)p2.99(74.86%)d0.00(0.07%) 0.988983134 - -0.118670191 Hartree
13 BD(1)C13(C1) 13s(36.79%)p1.72(63.16%)d0.00(0.05%) 1.013175985 - -0.133541572 Hartree
14 BD(1)C1(H18) 1s(22.53%)p3.44(77.39%)d0.00(0.08%) 1.270995446 - -0.172797560 Hartree
15 BD(1)H18(C1) 18s(100.00%) 0.683294725 - 0.084887270 Hartree
16 BD(1)C1(H19) 1s(22.55%)p3.43(77.37%)d0.00(0.08%) 1.270851394 - -0.172712477 Hartree
17 BD(1)H19(C1) 19s(100.00%) 0.683645413 - 0.084722562 Hartree
18 BD(1)C2(C3) 2s(34.73%)p1.88(65.22%)d0.00(0.05%) 1.023277502 - -0.031512481 Hartree
19 BD(1)C3(C2) 3s(35.19%)p1.84(64.74%)d0.00(0.07%) 0.974564329 - -0.004821021 Hartree
20 BD(1)C2(C7) 2s(34.67%)p1.88(65.28%)d0.00(0.05%) 1.023062129 - -0.031974361 Hartree
21 BD(1)C7(C2) 7s(35.19%)p1.84(64.74%)d0.00(0.07%) 0.974921167 - -0.005413294 Hartree
22 BD(2)C2(C7) 2s(0.05%)p99.99(99.92%)d0.56(0.03%) 1.054437294 - -0.125950622 Hartree
23 BD(2)C7(C2) 7s(0.01%)p1.00(99.95%)d0.00(0.04%) 0.989217693 - -0.116604209 Hartree
24 BD(1)C3(C4) 3s(35.57%)p1.81(64.37%)d0.00(0.06%) 1.004885724 - -0.012706718 Hartree
25 BD(1)C4(C3) 4s(35.20%)p1.84(64.73%)d0.00(0.07%) 0.988414955 - -0.005137656 Hartree
26 BD(2)C3(C4) 3s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.987694830 - -0.116405175 Hartree
27 BD(2)C4(C3) 4s(0.00%)p1.00(99.96%)d0.00(0.04%) 0.985107299 - -0.111604975 Hartree
28 BD(1)C3(H12) 3s(29.16%)p2.43(70.77%)d0.00(0.07%) 1.248829480 - -0.128032839 Hartree
29 BD(1)H12(C3) 12s(100.00%) 0.745772109 - 0.108152475 Hartree
30 BD(1)C4(C5) 4s(35.29%)p1.83(64.64%)d0.00(0.06%) 0.999391722 - -0.009518218 Hartree
31 BD(1)C5(C4) 5s(35.23%)p1.84(64.70%)d0.00(0.07%) 0.996805188 - -0.008124517 Hartree
32 BD(1)C4(H11) 4s(29.44%)p2.39(70.49%)d0.00(0.07%) 1.248521934 - -0.122678122 Hartree
33 BD(1)H11(C4) 11s(100.00%) 0.745919081 - 0.114370432 Hartree
34 BD(1)C5(C6) 5s(35.23%)p1.84(64.70%)d0.00(0.07%) 0.996755136 - -0.008110714 Hartree
35 BD(1)C6(C5) 6s(35.30%)p1.83(64.64%)d0.00(0.06%) 0.999456079 - -0.009573641 Hartree
36 BD(2)C5(C6) 5s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.978831721 - -0.111314138 Hartree
37 BD(2)C6(C5) 6s(0.00%)p1.00(99.95%)d0.00(0.05%) 0.985068683 - -0.111825732 Hartree
38 BD(1)C5(H10) 5s(29.47%)p2.39(70.46%)d0.00(0.07%) 1.247865999 - -0.122159729 Hartree
39 BD(1)H10(C5) 10s(100.00%) 0.747066781 - 0.114494495 Hartree
40 BD(1)C6(C7) 6s(35.20%)p1.84(64.74%)d0.00(0.07%) 0.988252891 - -0.005228751 Hartree
41 BD(1)C7(C6) 7s(35.57%)p1.81(64.36%)d0.00(0.06%) 1.005070900 - -0.012967194 Hartree
42 BD(1)C6(H9) 6s(29.44%)p2.39(70.49%)d0.00(0.07%) 1.248581440 - -0.122736850 Hartree
43 BD(1)H9(C6) 9s(100.00%) 0.745866235 - 0.114376307 Hartree
44 BD(1)C7(H8) 7s(29.15%)p2.43(70.77%)d0.00(0.07%) 1.249189315 - -0.128387354 Hartree
45 BD(1)H8(C7) 8s(100.00%) 0.745416655 - 0.108144153 Hartree
46 BD(1)C13(N14) 13s(31.62%)p2.16(68.25%)d0.00(0.13%) 0.767085705 - -0.003338879 Hartree
47 BD(1)N14(C13) 14s(41.00%)p1.44(58.87%)d0.00(0.14%) 1.237158643 - -0.327791442 Hartree
48 BD(2)C13(N14) 13s(0.00%)p1.00(99.72%)d0.00(0.28%) 0.631293941 - -0.174713288 Hartree
49 BD(2)N14(C13) 14s(0.00%)p1.00(99.92%)d0.00(0.08%) 1.443682906 - -0.323447287 Hartree
50 BD(1)C13(H17) 13s(31.70%)p2.15(68.21%)d0.00(0.09%) 1.273300024 - -0.209816795 Hartree
51 BD(1)H17(C13) 17s(100.00%) 0.717597256 - 0.068634889 Hartree
52 BD(1)N14(H15) 14s(29.47%)p2.39(70.45%)d0.00(0.08%) 1.478846509 - -0.404060989 Hartree
53 BD(1)H15(N14) 15s(100.00%) 0.519137187 - 0.132159294 Hartree
54 BD(1)N14(H16) 14s(29.43%)p2.40(70.49%)d0.00(0.09%) 1.475183941 - -0.404948878 Hartree
55 BD(1)H16(N14) 16s(100.00%) 0.531174459 - 0.118887847 Hartree
56 RY(1)C1 s(0.00%)p1.00(94.64%)d0.06(5.36%) 0.004152496 - 0.944410533 Hartree
57 RY(2)C1 s(0.71%)p99.99(94.36%)d6.91(4.93%) 0.002632580 - 0.717350093 Hartree
58 RY(3)C1 s(21.51%)p0.31(6.61%)d3.34(71.88%) 0.000574979 - 1.840961063 Hartree
59 RY(4)C1 s(2.56%)p35.12(89.81%)d2.98(7.63%) 0.000300206 - 0.717961199 Hartree
60 RY(5)C1 s(0.00%)p1.00(0.10%)d99.99(99.90%) 0.000175030 - 1.956770474 Hartree
61 RY(6)C1 s(59.93%)p0.03(1.83%)d0.64(38.24%) 0.000047889 - 2.134587617 Hartree
62 RY(7)C1 s(83.21%)p0.03(2.19%)d0.18(14.60%) 0.000024290 - 3.373128993 Hartree
63 RY(8)C1 s(8.10%)p0.47(3.80%)d10.88(88.10%) 0.000009368 - 2.201246675 Hartree
64 RY(9)C1 s(3.90%)p1.25(4.87%)d23.41(91.24%) 0.000004067 - 2.042706993 Hartree
65 RY(10)C1 s(20.05%)p0.10(2.07%)d3.88(77.87%) 0.000003242 - 2.180909497 Hartree
66 RY(1)C2 s(0.54%)p99.99(92.77%)d12.30(6.69%) 0.004959727 - 1.283073584 Hartree
67 RY(2)C2 s(0.01%)p1.00(95.04%)d0.05(4.95%) 0.003712110 - 1.028204292 Hartree
68 RY(3)C2 s(13.41%)p6.23(83.50%)d0.23(3.08%) 0.002886190 - 0.858181479 Hartree
69 RY(4)C2 s(0.00%)p1.00(0.10%)d99.99(99.89%) 0.000734526 - 1.921439324 Hartree
70 RY(5)C2 s(79.53%)p0.11(9.04%)d0.14(11.44%) 0.000483204 - 1.184009575 Hartree
71 RY(6)C2 s(0.01%)p99.99(4.91%)d99.99(95.07%) 0.000185840 - 2.339003717 Hartree
72 RY(7)C2 s(8.68%)p0.84(7.30%)d9.68(84.02%) 0.000123109 - 1.793303175 Hartree
73 RY(8)C2 s(62.53%)p0.04(2.76%)d0.56(34.71%) 0.000066365 - 3.555578967 Hartree
74 RY(9)C2 s(33.22%)p0.14(4.52%)d1.87(62.26%) 0.000033069 - 2.930509562 Hartree
75 RY(10)C2 s(2.10%)p0.09(0.19%)d46.51(97.71%) 0.000008227 - 2.308814377 Hartree
76 RY(1)C3 s(0.05%)p99.99(93.16%)d99.99(6.79%) 0.004726162 - 1.248473211 Hartree
77 RY(2)C3 s(0.46%)p99.99(96.91%)d5.68(2.63%) 0.002171115 - 0.773453548 Hartree
78 RY(3)C3 s(0.97%)p8.48(8.24%)d93.45(90.79%) 0.000635102 - 1.815801773 Hartree
79 RY(4)C3 s(0.68%)p99.99(83.49%)d23.16(15.83%) 0.000441715 - 0.791382982 Hartree
80 RY(5)C3 s(93.05%)p0.01(0.97%)d0.06(5.98%) 0.000149323 - 1.063052925 Hartree
81 RY(6)C3 s(4.79%)p0.47(2.27%)d19.39(92.94%) 0.000094341 - 2.305289615 Hartree
82 RY(7)C3 s(89.59%)p0.01(0.62%)d0.11(9.79%) 0.000042528 - 3.972191599 Hartree
83 RY(8)C3 s(8.36%)p0.71(5.94%)d10.26(85.70%) 0.000008476 - 2.282773630 Hartree
84 RY(9)C3 s(0.33%)p24.05(7.84%)d99.99(91.83%) 0.000004155 - 1.895381520 Hartree
85 RY(10)C3 s(1.78%)p0.41(0.74%)d54.62(97.48%) 0.000001842 - 2.280219862 Hartree
86 RY(1)C4 s(0.12%)p99.99(92.85%)d60.26(7.04%) 0.004804578 - 1.255160583 Hartree
87 RY(2)C4 s(0.18%)p99.99(98.80%)d5.73(1.02%) 0.002480936 - 0.713415071 Hartree
88 RY(3)C4 s(0.16%)p49.49(7.95%)d99.99(91.89%) 0.000613973 - 1.829659755 Hartree
89 RY(4)C4 s(0.49%)p99.99(80.87%)d37.68(18.64%) 0.000360917 - 0.816805686 Hartree
90 RY(5)C4 s(81.02%)p0.01(0.47%)d0.23(18.50%) 0.000148389 - 1.247591627 Hartree
91 RY(6)C4 s(16.93%)p0.07(1.26%)d4.83(81.81%) 0.000111531 - 2.104595555 Hartree
92 RY(7)C4 s(97.48%)p0.00(0.04%)d0.03(2.47%) 0.000042447 - 4.199172466 Hartree
93 RY(8)C4 s(0.54%)p12.73(6.81%)d99.99(92.65%) 0.000002821 - 2.145779516 Hartree
94 RY(9)C4 s(0.97%)p8.00(7.79%)d93.72(91.24%) 0.000000515 - 1.889404559 Hartree
95 RY(10)C4 s(2.17%)p1.54(3.35%)d43.59(94.49%) 0.000000232 - 2.147258826 Hartree
96 RY(1)C5 s(0.21%)p99.99(92.25%)d36.00(7.54%) 0.004611228 - 1.263115843 Hartree
97 RY(2)C5 s(0.00%)p1.00(98.92%)d0.01(1.08%) 0.002224490 - 0.710874162 Hartree
98 RY(3)C5 s(0.00%)p1.00(0.86%)d99.99(99.14%) 0.000605647 - 1.923332397 Hartree
99 RY(4)C5 s(0.05%)p99.99(88.59%)d99.99(11.36%) 0.000361227 - 0.717739451 Hartree
100 RY(5)C5 s(0.01%)p1.00(1.14%)d86.83(98.85%) 0.000120907 - 2.342964628 Hartree
101 RY(6)C5 s(97.65%)p0.00(0.11%)d0.02(2.25%) 0.000106870 - 1.017286562 Hartree
102 RY(7)C5 s(98.79%)p0.00(0.02%)d0.01(1.19%) 0.000038842 - 4.193767498 Hartree
103 RY(8)C5 s(0.42%)p18.08(7.54%)d99.99(92.05%) 0.000003170 - 2.134303311 Hartree
104 RY(9)C5 s(1.08%)p6.15(6.65%)d85.33(92.27%) 0.000000214 - 1.953521420 Hartree
105 RY(10)C5 s(1.86%)p2.20(4.10%)d50.45(94.04%) 0.000000093 - 2.070663917 Hartree
106 RY(1)C6 s(0.11%)p99.99(92.87%)d61.48(7.02%) 0.004814564 - 1.254350799 Hartree
107 RY(2)C6 s(0.19%)p99.99(98.79%)d5.37(1.02%) 0.002491078 - 0.713490635 Hartree
108 RY(3)C6 s(0.13%)p9.79(1.23%)d99.99(98.65%) 0.000594431 - 1.921480777 Hartree
109 RY(4)C6 s(0.64%)p99.99(87.60%)d18.33(11.76%) 0.000375130 - 0.724136602 Hartree
110 RY(5)C6 s(81.67%)p0.01(0.53%)d0.22(17.80%) 0.000150015 - 1.238118285 Hartree
111 RY(6)C6 s(16.17%)p0.08(1.27%)d5.11(82.57%) 0.000111607 - 2.115160111 Hartree
112 RY(7)C6 s(97.47%)p0.00(0.04%)d0.03(2.48%) 0.000042550 - 4.198096632 Hartree
113 RY(8)C6 s(0.51%)p13.21(6.77%)d99.99(92.72%) 0.000002817 - 2.145344806 Hartree
114 RY(9)C6 s(0.71%)p12.29(8.73%)d99.99(90.56%) 0.000000573 - 1.827423276 Hartree
115 RY(10)C6 s(2.46%)p0.96(2.36%)d38.67(95.18%) 0.000000244 - 2.210371851 Hartree
116 RY(1)C7 s(0.06%)p99.99(93.12%)d99.99(6.82%) 0.004698974 - 1.248609358 Hartree
117 RY(2)C7 s(0.52%)p99.99(96.86%)d5.07(2.62%) 0.002177903 - 0.773631215 Hartree
118 RY(3)C7 s(0.69%)p28.74(19.77%)d99.99(79.55%) 0.000700783 - 1.662728275 Hartree
119 RY(4)C7 s(1.60%)p44.72(71.60%)d16.74(26.80%) 0.000418863 - 0.943070852 Hartree
120 RY(5)C7 s(92.48%)p0.01(1.22%)d0.07(6.30%) 0.000152030 - 1.068343365 Hartree
121 RY(6)C7 s(4.56%)p0.49(2.25%)d20.46(93.20%) 0.000094698 - 2.307867026 Hartree
122 RY(7)C7 s(90.07%)p0.01(0.65%)d0.10(9.27%) 0.000042477 - 3.984170610 Hartree
123 RY(8)C7 s(7.79%)p0.77(5.97%)d11.08(86.24%) 0.000008382 - 2.287431870 Hartree
124 RY(9)C7 s(0.69%)p10.15(7.00%)d99.99(92.31%) 0.000004599 - 1.925142631 Hartree
125 RY(10)C7 s(1.62%)p1.08(1.74%)d59.79(96.64%) 0.000001790 - 2.232002531 Hartree
126 RY(1)H8 s(100.00%) 0.000865938 - 0.577941274 Hartree
127 RY(1)H9 s(100.00%) 0.000745662 - 0.573631812 Hartree
128 RY(1)H10 s(100.00%) 0.000727298 - 0.574001066 Hartree
129 RY(1)H11 s(100.00%) 0.000745846 - 0.573680274 Hartree
130 RY(1)H12 s(100.00%) 0.000864621 - 0.578941187 Hartree
131 RY(1)C13 s(2.58%)p32.28(83.41%)d5.42(14.01%) 0.004984611 - 1.072549646 Hartree
132 RY(2)C13 s(11.75%)p7.43(87.26%)d0.08(0.99%) 0.002734718 - 0.583702812 Hartree
133 RY(3)C13 s(0.00%)p1.00(33.90%)d1.95(66.10%) 0.001521130 - 1.459517963 Hartree
134 RY(4)C13 s(49.52%)p0.21(10.50%)d0.81(39.98%) 0.000610580 - 1.495081831 Hartree
135 RY(5)C13 s(46.12%)p0.02(1.07%)d1.15(52.81%) 0.000297834 - 1.982332599 Hartree
136 RY(6)C13 s(0.26%)p99.99(64.55%)d99.99(35.19%) 0.000056840 - 1.024316547 Hartree
137 RY(7)C13 s(55.63%)p0.08(4.55%)d0.72(39.82%) 0.000032164 - 2.919359931 Hartree
138 RY(8)C13 s(0.11%)p14.73(1.60%)d99.99(98.29%) 0.000002750 - 1.732469722 Hartree
139 RY(9)C13 s(25.22%)p0.01(0.22%)d2.96(74.56%) 0.000000853 - 2.746959503 Hartree
140 RY(10)C13 s(8.69%)p1.57(13.61%)d8.94(77.70%) 0.000001707 - 2.081200888 Hartree
141 RY(1)N14 s(0.02%)p99.99(89.25%)d99.99(10.73%) 0.002899369 - 1.447437860 Hartree
142 RY(2)N14 s(5.70%)p15.34(87.48%)d1.20(6.82%) 0.000409249 - 0.815080292 Hartree
143 RY(3)N14 s(0.00%)p1.00(89.49%)d0.12(10.50%) 0.000235854 - 0.735838062 Hartree
144 RY(4)N14 s(74.13%)p0.02(1.31%)d0.33(24.56%) 0.000092784 - 1.376535842 Hartree
145 RY(5)N14 s(22.85%)p0.29(6.56%)d3.09(70.59%) 0.000010264 - 1.933882767 Hartree
146 RY(6)N14 s(11.18%)p1.03(11.50%)d6.91(77.31%) 0.000006933 - 2.125122176 Hartree
147 RY(7)N14 s(1.13%)p5.58(6.30%)d82.00(92.57%) 0.000005922 - 1.615528233 Hartree
148 RY(8)N14 s(0.18%)p24.49(4.50%)d99.99(95.32%) 0.000002828 - 1.711199359 Hartree
149 RY(9)N14 s(45.97%)p0.05(2.10%)d1.13(51.93%) 0.000000357 - 2.838362356 Hartree
150 RY(10)N14 s(38.95%)p0.05(1.78%)d1.52(59.28%) 0.000000238 - 2.854970997 Hartree
151 RY(1)H15 s(100.00%) 0.001010481 - 0.534125463 Hartree
152 RY(1)H16 s(100.00%) 0.001827877 - 0.622225608 Hartree
153 RY(1)H17 s(100.00%) 0.000758818 - 0.544749241 Hartree
154 RY(1)H18 s(100.00%) 0.000925582 - 0.646002669 Hartree
155 RY(1)H19 s(100.00%) 0.000910876 - 0.647562427 Hartree

Natural Bond Orbitals

Orbital Description NHOs Occupancy Spin Energy Actions
1 CR(1)C1 1 1.999993702 - -10.241664547 Hartree
2 CR(1)C2 2 1.999995785 - -10.219900966 Hartree
3 CR(1)C3 3 1.999996285 - -10.205584334 Hartree
4 CR(1)C4 4 1.999996329 - -10.201662927 Hartree
5 CR(1)C5 5 1.999996344 - -10.201637562 Hartree
6 CR(1)C6 6 1.999996328 - -10.201738502 Hartree
7 CR(1)C7 7 1.999996248 - -10.205697418 Hartree
8 CR(1)C13 8 1.999996525 - -10.335538456 Hartree
9 CR(1)N14 9 1.999999723 - -14.461864197 Hartree
10 BD(1)C1-C2 10, 11 1.978884458 - -0.569836109 Hartree
11 BD(1)C1-C13 12, 13 1.979479380 - -0.626325841 Hartree
12 BD(1)C1-H18 14, 15 1.943719777 - -0.503363033 Hartree
13 BD(1)C1-H19 16, 17 1.944274889 - -0.503461024 Hartree
14 BD(1)C2-C3 18, 19 1.976464520 - -0.597976441 Hartree
15 BD(1)C2-C7 20, 21 1.976466328 - -0.598171237 Hartree
16 BD(2)C2-C7 22, 23 1.674133904 - -0.261969045 Hartree
17 BD(1)C3-C4 24, 25 1.980031650 - -0.592616290 Hartree
18 BD(2)C3-C4 26, 27 1.655105235 - -0.254632797 Hartree
19 BD(1)C3-H12 28, 29 1.982652429 - -0.492702824 Hartree
20 BD(1)C4-C5 30, 31 1.981897031 - -0.591496839 Hartree
21 BD(1)C4-H11 32, 33 1.982932228 - -0.489156171 Hartree
22 BD(1)C5-C6 34, 35 1.981910739 - -0.591531576 Hartree
23 BD(2)C5-C6 36, 37 1.646556095 - -0.252059635 Hartree
24 BD(1)C5-H10 38, 39 1.983203290 - -0.489151994 Hartree
25 BD(1)C6-C7 40, 41 1.980028014 - -0.592685428 Hartree
26 BD(1)C6-H9 42, 43 1.982942007 - -0.489201221 Hartree
27 BD(1)C7-H8 44, 45 1.982673590 - -0.492921137 Hartree
28 BD(1)C13-N14 46, 47 1.995894990 - -0.859232764 Hartree
29 BD(2)C13-N14 48, 49 1.993253692 - -0.431574947 Hartree
30 BD(1)C13-H17 50, 51 1.978675279 - -0.572265936 Hartree
31 BD(1)N14-H15 52, 53 1.988830076 - -0.691224221 Hartree
32 BD(1)N14-H16 54, 55 1.988593183 - -0.690738406 Hartree
33 BD*(1)C1-C2 0.021293540 - 0.391335411 Hartree
34 BD*(1)C1-C13 0.022679739 - 0.374114077 Hartree
35 BD*(1)C1-H18 0.010570394 - 0.415452743 Hartree
36 BD*(1)C1-H19 0.010221918 - 0.415471109 Hartree
37 BD*(1)C2-C3 0.021377311 - 0.561642940 Hartree
38 BD*(1)C2-C7 0.021516968 - 0.560783582 Hartree
39 BD*(2)C2-C7 0.369521083 β 0.019414214 Hartree
40 BD*(1)C3-C4 0.013269029 β 0.574771916 Hartree
41 BD*(2)C3-C4 0.317696893 β 0.026622647 Hartree
42 BD*(1)C3-H12 0.011949160 β 0.472822461 Hartree
43 BD*(1)C4-C5 0.014299879 β 0.573854104 Hartree
44 BD*(1)C4-H11 0.011508787 β 0.480848481 Hartree
45 BD*(1)C5-C6 0.014300476 β 0.573847220 Hartree
46 BD*(2)C5-C6 0.317344309 β 0.028919765 Hartree
47 BD*(1)C5-H10 0.011729490 β 0.481486760 Hartree
48 BD*(1)C6-C7 0.013295778 β 0.574489484 Hartree
49 BD*(1)C6-H9 0.011505668 β 0.480840677 Hartree
50 BD*(1)C7-H8 0.011932380 β 0.472677936 Hartree
51 BD*(1)C13-N14 0.008349358 β 0.528102443 Hartree
52 BD*(2)C13-N14 0.081723154 β -0.066585628 Hartree
53 BD*(1)C13-H17 0.012222001 β 0.431084029 Hartree
54 BD*(1)N14-H15 0.009153620 β 0.419322525 Hartree
55 BD*(1)N14-H16 0.017765217 β 0.404677375 Hartree
56 RY(1)C1 56 0.004152496 β 0.944410533 Hartree
57 RY(2)C1 57 0.002632580 β 0.717350093 Hartree
58 RY(3)C1 58 0.000574979 β 1.840961063 Hartree
59 RY(4)C1 59 0.000300206 β 0.717961199 Hartree
60 RY(5)C1 60 0.000175030 β 1.956770474 Hartree
61 RY(6)C1 61 0.000047889 β 2.134587617 Hartree
62 RY(7)C1 62 0.000024290 β 3.373128993 Hartree
63 RY(8)C1 63 0.000009368 β 2.201246675 Hartree
64 RY(9)C1 64 0.000004067 β 2.042706993 Hartree
65 RY(10)C1 65 0.000003242 β 2.180909497 Hartree
66 RY(1)C2 66 0.004959727 β 1.283073584 Hartree
67 RY(2)C2 67 0.003712110 β 1.028204292 Hartree
68 RY(3)C2 68 0.002886190 β 0.858181479 Hartree
69 RY(4)C2 69 0.000734526 β 1.921439324 Hartree
70 RY(5)C2 70 0.000483204 β 1.184009575 Hartree
71 RY(6)C2 71 0.000185840 β 2.339003717 Hartree
72 RY(7)C2 72 0.000123109 β 1.793303175 Hartree
73 RY(8)C2 73 0.000066365 β 3.555578967 Hartree
74 RY(9)C2 74 0.000033069 β 2.930509562 Hartree
75 RY(10)C2 75 0.000008227 β 2.308814377 Hartree
76 RY(1)C3 76 0.004726162 β 1.248473211 Hartree
77 RY(2)C3 77 0.002171115 β 0.773453548 Hartree
78 RY(3)C3 78 0.000635102 β 1.815801773 Hartree
79 RY(4)C3 79 0.000441715 β 0.791382982 Hartree
80 RY(5)C3 80 0.000149323 β 1.063052925 Hartree
81 RY(6)C3 81 0.000094341 β 2.305289615 Hartree
82 RY(7)C3 82 0.000042528 β 3.972191599 Hartree
83 RY(8)C3 83 0.000008476 β 2.282773630 Hartree
84 RY(9)C3 84 0.000004155 β 1.895381520 Hartree
85 RY(10)C3 85 0.000001842 β 2.280219862 Hartree
86 RY(1)C4 86 0.004804578 β 1.255160583 Hartree
87 RY(2)C4 87 0.002480936 β 0.713415071 Hartree
88 RY(3)C4 88 0.000613973 β 1.829659755 Hartree
89 RY(4)C4 89 0.000360917 β 0.816805686 Hartree
90 RY(5)C4 90 0.000148389 β 1.247591627 Hartree
91 RY(6)C4 91 0.000111531 β 2.104595555 Hartree
92 RY(7)C4 92 0.000042447 β 4.199172466 Hartree
93 RY(8)C4 93 0.000002821 β 2.145779516 Hartree
94 RY(9)C4 94 0.000000515 β 1.889404559 Hartree
95 RY(10)C4 95 0.000000232 β 2.147258826 Hartree
96 RY(1)C5 96 0.004611228 β 1.263115843 Hartree
97 RY(2)C5 97 0.002224490 β 0.710874162 Hartree
98 RY(3)C5 98 0.000605647 β 1.923332397 Hartree
99 RY(4)C5 99 0.000361227 β 0.717739451 Hartree
100 RY(5)C5 100 0.000120907 β 2.342964628 Hartree
101 RY(6)C5 101 0.000106870 β 1.017286562 Hartree
102 RY(7)C5 102 0.000038842 β 4.193767498 Hartree
103 RY(8)C5 103 0.000003170 β 2.134303311 Hartree
104 RY(9)C5 104 0.000000214 β 1.953521420 Hartree
105 RY(10)C5 105 0.000000093 β 2.070663917 Hartree
106 RY(1)C6 106 0.004814564 β 1.254350799 Hartree
107 RY(2)C6 107 0.002491078 β 0.713490635 Hartree
108 RY(3)C6 108 0.000594431 β 1.921480777 Hartree
109 RY(4)C6 109 0.000375130 β 0.724136602 Hartree
110 RY(5)C6 110 0.000150015 β 1.238118285 Hartree
111 RY(6)C6 111 0.000111607 β 2.115160111 Hartree
112 RY(7)C6 112 0.000042550 β 4.198096632 Hartree
113 RY(8)C6 113 0.000002817 β 2.145344806 Hartree
114 RY(9)C6 114 0.000000573 β 1.827423276 Hartree
115 RY(10)C6 115 0.000000244 β 2.210371851 Hartree
116 RY(1)C7 116 0.004698974 β 1.248609358 Hartree
117 RY(2)C7 117 0.002177903 β 0.773631215 Hartree
118 RY(3)C7 118 0.000700783 β 1.662728275 Hartree
119 RY(4)C7 119 0.000418863 β 0.943070852 Hartree
120 RY(5)C7 120 0.000152030 β 1.068343365 Hartree
121 RY(6)C7 121 0.000094698 β 2.307867026 Hartree
122 RY(7)C7 122 0.000042477 β 3.984170610 Hartree
123 RY(8)C7 123 0.000008382 β 2.287431870 Hartree
124 RY(9)C7 124 0.000004599 β 1.925142631 Hartree
125 RY(10)C7 125 0.000001790 β 2.232002531 Hartree
126 RY(1)H8 126 0.000865938 β 0.577941274 Hartree
127 RY(1)H9 127 0.000745662 β 0.573631812 Hartree
128 RY(1)H10 128 0.000727298 β 0.574001066 Hartree
129 RY(1)H11 129 0.000745846 β 0.573680274 Hartree
130 RY(1)H12 130 0.000864621 β 0.578941187 Hartree
131 RY(1)C13 131 0.004984611 β 1.072549646 Hartree
132 RY(2)C13 132 0.002734718 β 0.583702812 Hartree
133 RY(3)C13 133 0.001521130 β 1.459517963 Hartree
134 RY(4)C13 134 0.000610580 β 1.495081831 Hartree
135 RY(5)C13 135 0.000297834 β 1.982332599 Hartree
136 RY(6)C13 136 0.000056840 β 1.024316547 Hartree
137 RY(7)C13 137 0.000032164 β 2.919359931 Hartree
138 RY(8)C13 138 0.000002750 β 1.732469722 Hartree
139 RY(9)C13 139 0.000000853 β 2.746959503 Hartree
140 RY(10)C13 140 0.000001707 β 2.081200888 Hartree
141 RY(1)N14 141 0.002899369 β 1.447437860 Hartree
142 RY(2)N14 142 0.000409249 β 0.815080292 Hartree
143 RY(3)N14 143 0.000235854 β 0.735838062 Hartree
144 RY(4)N14 144 0.000092784 β 1.376535842 Hartree
145 RY(5)N14 145 0.000010264 β 1.933882767 Hartree
146 RY(6)N14 146 0.000006933 β 2.125122176 Hartree
147 RY(7)N14 147 0.000005922 β 1.615528233 Hartree
148 RY(8)N14 148 0.000002828 β 1.711199359 Hartree
149 RY(9)N14 149 0.000000357 β 2.838362356 Hartree
150 RY(10)N14 150 0.000000238 β 2.854970997 Hartree
151 RY(1)H15 151 0.001010481 β 0.534125463 Hartree
152 RY(1)H16 152 0.001827877 β 0.622225608 Hartree
153 RY(1)H17 153 0.000758818 β 0.544749241 Hartree
154 RY(1)H18 154 0.000925582 β 0.646002669 Hartree
155 RY(1)H19 155 0.000910876 β 0.647562427 Hartree

Quote

The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman